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Compound Detail

CHEMBL3819266

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Cc1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1/N=C1\C(=O)Nc2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819266
Phase Preclinical
Structure Type MOL
InChI Key DYHVRVGEKNBFIP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.42
ALogP
4
HBA
2
HBD
82.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14F2N4O2
MW 416.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 5.78 5.78 1650.0 1
NCI-H157
CHEMBL614783
 IC50 5.52 5.52 2990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 1650.0 nM 5.78 Inhibition of Jack bean urease assessed as production of ammonia after 30 mins b... -
NCI-H157 IC50 = 2990.0 nM 5.52 Antiproliferative activity against human NCI-H157 cells assessed as cell growth ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00529A Urease 2
- 10.1039/C5MD00529A Vero 1
- 10.1039/C5MD00529A NCI-H157 1

Data from ChEMBL 36 via Core Engine